3-[4-[[1-[[(3S,6S)-5,8-bis(oxidanylidene)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]carbonylamino]-2-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]phenoxy]propylazanium chloride

Systemtic Name: 3-[4-[[1-[[(3S,6S)-5,8-bis(oxidanylidene)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]carbonylamino]-2-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]phenoxy]propylazanium chloride Openeye Name: 3-[4-[[2-[[(1S,2S)-1-carboxy-2-methyl-butyl]amino]-1-[[(3S,6S)-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-3-carbonyl]amino]-2-oxo-ethyl]amino]phenoxy]propylammonium chloride CAS Name: 3-[4-[[1-[[[(3S,6S)-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-oxomethyl]amino]-2-[[(2S,3S)-1-hydroxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]phenoxy]propylammonium chloride IUPAC Name: 3-[4-[[1-[[(3S,6S)-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-3-carbonyl]amino]-2-[[(2S,3S)-1-hydroxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]phenoxy]propylazanium chloride Traditional Name: 3-[4-[[2-[[(1S,2S)-1-carboxy-2-methyl-butyl]amino]-1-[[(3S,6S)-6-isopropyl-5,8-diketo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-3-carbonyl]amino]-2-keto-ethyl]amino]phenoxy]propylammonium chloride Formula: C36H53ClN6O8 MolecularWeight: 733.29442

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(NC1=CC=C(C=C1)OCCC[NH3+])NC(=O)C2CC3=CC=C(C=C3)OCCCCC(=O)NC(C(=O)N2)C(C)C.[Cl-]

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)C(NC1=CC=C(C=C1)OCCC[NH3+])NC(=O)[C@@H]2CC3=CC=C(C=C3)OCCCCC(=O)N[C@H](C(=O)N2)C(C)C.[Cl-]

InChI

InChI=1S/C36H52N6O8.ClH/c1-5-23(4)31(36(47)48)41-35(46)32(38-25-12-16-27(17-13-25)50-20-8-18-37)42-33(44)28-21-24-10-14-26(15-11-24)49-19-7-6-9-29(43)40-30(22(2)3)34(45)39-28;/h10-17,22-23,28,30-32,38H,5-9,18-21,37H2,1-4H3,(H,39,45)(H,40,43)(H,41,46)(H,42,44)(H,47,48);1H/t23-,28-,30-,31-,32?;/m0./s1